ChemSpider 2D Image | (3'R,4'R,5'R,6'R)-3',5,7-Trihydroxy-6'-(hydroxymethyl)-5'-[(6-O-pentanoyl-beta-D-galactopyranosyl)oxy]-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,12E)-7-hydroxy-8,14-dimethy l-2,4,12-hexadecatrienoate | C42H62O16

(3'R,4'R,5'R,6'R)-3',5,7-Trihydroxy-6'-(hydroxymethyl)-5'-[(6-O-pentanoyl-β-D-galactopyranosyl)oxy]-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,12E)-7-hydroxy-8,14-dimethy l-2,4,12-hexadecatrienoate

  • Molecular FormulaC42H62O16
  • Average mass822.932 Da
  • Monoisotopic mass822.403809 Da
  • ChemSpider ID9062609

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 13 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E,4E,12E)-7-Hydroxy-8,14-diméthyl-2,4,12-hexadécatriénoate de (3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-6'-(hydroxyméthyl)-5'-[(6-O-pentanoyl-β-D-galactopyranosyl)oxy]-3',4',5',6'-tétrahydro-3H-spiro[2 -benzofuran-1,2'-pyran]-4'-yle [French] [ACD/IUPAC Name]
(3'R,4'R,5'R,6'R)-3',5,7-Trihydroxy-6'-(hydroxymethyl)-5'-[(6-O-pentanoyl-β-D-galactopyranosyl)oxy]-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,12E)-7-hydroxy-8,14-dimethy l-2,4,12-hexadecatrienoate [ACD/IUPAC Name]
(3'R,4'R,5'R,6'R)-3',5,7-Trihydroxy-6'-(hydroxymethyl)-5'-[(6-O-pentanoyl-β-D-galactopyranosyl)oxy]-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl-(2E,4E,12E)-7-hydroxy-8,14-dimethy l-2,4,12-hexadecatrienoat [German] [ACD/IUPAC Name]
2,4,12-Hexadecatrienoic acid, 7-hydroxy-8,14-dimethyl-, (3'R,4'R,5'R,6'R)-3',4',5',6'-tetrahydro-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-[[6-O-(1-oxopentyl)-β-D-galactopyranosyl]oxy]spiro[isobenzof uran-1(3H),2'-[2H]pyran]-4'-yl ester, (2E,4E,12E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 959.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.3±3.0 kJ/mol
Flash Point: 281.2±27.8 °C
Index of Refraction: 1.604
Molar Refractivity: 209.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 4
ACD/LogP: 8.82
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4051.92
ACD/KOC (pH 5.5): 13302.59
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3997.95
ACD/KOC (pH 7.4): 13125.40
Polar Surface Area: 251 Å2
Polarizability: 83.2±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 610.1±5.0 cm3

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